MMsINC Database Search


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MMsINC code: MMs00990464

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)c2ccc(OC(C)C)cc2)c(cc1)C

InChI:

InChI=1/C23H21N3O3/c1-14(2)28-18-10-8-16(9-11-18)22(27)25-19-13-17(7-6-15(19)3)23-26-21-20(29-23)5-4-12-24-21/h4-14H,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.742 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -7.98729	SlogP: 5.23772	Reactive groups: 0

Topological Properties
Globularity: 0.0135121	Sterimol/B1: 2.27929	Sterimol/B2: 2.86999	Sterimol/B3: 3.24536
Sterimol/B4: 11.1382	Sterimol/L: 20.2377

Surface and Volume Properties
Accessible surface: 682.201	Positive charged surface: 419.366	Negative charged surface: 262.835	Volume: 373
Hydrophobic surface: 545.281	Hydrophilic surface: 136.92

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.